N-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine

C18H18N6OS2 — CID 3696922

IUPACN-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine
SMILESCC(=NOCc1nc2c3c4c(sc3ncn2n1)CN(C)CC4)c1cccs1
InChIInChI=1S/C18H18N6OS2/c1-11(13-4-3-7-26-13)22-25-9-15-20-17-16-12-5-6-23(2)8-14(12)27-18(16)19-10-24(17)21-15/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyBTDHDNHRLWSKQH-UHFFFAOYSA-N
MW398.52 g/mol
LogP3.33
Rot. Bonds4

About N-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine

N-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine (PubChem CID 3696922) has the molecular formula C18H18N6OS2 and a molecular weight of 398.52 g/mol. Its IUPAC name is N-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine.

Molecular Properties

Compound NameN-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine
PubChem CID3696922
Molecular FormulaC18H18N6OS2
Molecular Weight398.52 g/mol
Exact Mass398.10
IUPAC NameN-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine
SMILESCC(=NOCc1nc2c3c4c(sc3ncn2n1)CN(C)CC4)c1cccs1
InChIInChI=1S/C18H18N6OS2/c1-11(13-4-3-7-26-13)22-25-9-15-20-17-16-12-5-6-23(2)8-14(12)27-18(16)19-10-24(17)21-15/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyBTDHDNHRLWSKQH-UHFFFAOYSA-N
XLogP3.33
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine with MolForge

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Related Compounds

(E)-N-[(13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine
CID 7377718
(Z)-1-(4-chlorophenyl)-N-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine
CID 6389669
4-[(2,3-dimethylphenoxy)methyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4900381
1-(3,4-dimethoxyphenyl)-N-[(13-propyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]ethanimine
CID 3892507
N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine
CID 5166983
4-methoxy-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19334752
4-[(2,6-dimethylphenoxy)methyl]-13-propan-2-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4895644
4-(furan-2-yl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4894076
4-(2-chlorophenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4897322
4-(4-chlorophenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4975246
4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19334783
13-methyl-4-(5-methylfuran-2-yl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 29112313

Frequently Asked Questions

What is the IUPAC name of N-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine?
The IUPAC name of N-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine (CID 3696922) is N-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine.
What is the SMILES notation for N-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine?
The canonical SMILES for N-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine is CC(=NOCc1nc2c3c4c(sc3ncn2n1)CN(C)CC4)c1cccs1.
What is the InChIKey of N-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine?
The InChIKey is BTDHDNHRLWSKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS2/c1-11(13-4-3-7-26-13)22-25-9-15-20-17-16-12-5-6-23(2)8-14(12)27-18(16)19-10-24(17)21-15/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of N-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine?
N-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine has a molecular weight of 398.52 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine is sourced from PubChem (CID 3696922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).